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Charge transfer calculation (between molecule and substrate) using the AIM utility (Bader charge analysis)
|
|
3
|
157
|
December 9, 2021
|
|
[SOLVED] A question about the electron velocity in optical calculation
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6
|
255
|
December 11, 2021
|
|
Abinit stops with no error during geometric optimization
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6
|
188
|
December 9, 2021
|
|
Unable to restart from DEN when using ivalence
|
|
3
|
146
|
December 5, 2021
|
|
PAW Parallelization for positron calculation
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0
|
137
|
December 4, 2021
|
|
Flat bands and no direct band gap for ferromagnetic MnTe crystal
|
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1
|
172
|
December 3, 2021
|
|
The wave function of the Bulk GaAs crystal
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2
|
190
|
November 28, 2021
|
|
Plotting partial DOS with AbiPy
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|
2
|
187
|
November 23, 2021
|
|
Segmentation fault error while starting positron SCF after converging electron SCF
|
|
12
|
194
|
November 22, 2021
|
|
TDepES Legacy code question(s)
|
|
7
|
232
|
November 17, 2021
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[SOLVED] Computing the linear and nonlinear optical response
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2
|
197
|
September 12, 2021
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|
OmegaMaxEnt: The imaginary time step can be either too small or too large
|
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1
|
126
|
November 13, 2021
|
|
Howto ajust parameter to increase the accuracy of DMFT
|
|
2
|
104
|
November 10, 2021
|
|
How to extract the Enthalpy from the DMFT calculation?
|
|
2
|
88
|
November 10, 2021
|
|
Can abinit942 do the DMFT+soc job?
|
|
2
|
156
|
November 10, 2021
|
|
Computation of minimum energy paths
|
|
0
|
100
|
November 10, 2021
|
|
Is kgb parallelisation available for electric field calculation on abinit v8.10.3?
|
|
5
|
130
|
November 6, 2021
|
|
Incorrect calculation of linear optical properties
|
|
0
|
89
|
November 5, 2021
|
|
[SOLVED]Phonon dispersion with negative frequency
|
|
3
|
172
|
November 4, 2021
|
|
[SOLVED] The degenerate states in the nonlinear optical calculation
|
|
4
|
218
|
November 1, 2021
|
|
One atom with two DFT+U orbital
|
|
2
|
144
|
October 26, 2021
|
|
Abinit terminated with signal 9
|
|
17
|
251
|
October 25, 2021
|
|
The transition dipole moment calculation
|
|
2
|
248
|
October 24, 2021
|
|
The fermi-level of metal in the eph_task with inputfile
|
|
2
|
145
|
October 21, 2021
|
|
Output format of Effective charges tensor using DFPT
|
|
3
|
124
|
October 15, 2021
|
|
Optic: use of wfk_task instead of running nscf/ddk calculation
|
|
2
|
149
|
October 6, 2021
|
|
Abipy installation problem
|
|
3
|
125
|
October 6, 2021
|
|
Computing static electro-optic coefficients by GGA+NC
|
|
2
|
140
|
October 5, 2021
|
|
Positron Doppler calculation fails after SCF steps
|
|
5
|
165
|
September 28, 2021
|
|
[SOLVED] APPA post-processing tool
|
|
5
|
226
|
September 21, 2021
|